1553-56-6

3-氧代-5BETA-胆酸(1553-56-6)质谱(MS)

分子式:C24H38O3

分子量: 374.56

InChI:InChI=1/C24H38O3/c1-15(4-9-22(26)27)19-7-8-20-18-6-5-16-14-17(25)10-12-23(16,2)21(18)11-13-24(19,20)3/h15-16,18-21H,4-14H2,1-3H3,(H,26,27)/t15-,16-,18+,19-,20+,21+,23+,24-/s3

InChIKey: KIQFUORWRVZTHT-QKJCKOEGNA-N

Smiles:[C@@]12([H])CC[C@H]([C@H](C)CCC(=O)O)[C@@]1(C)CC[C@]1([H])[C@@]3(C)CCC(=O)C[C@@]3([H])CC[C@@]21[H] |&1:0,4,5,12,16,18,25,29,r|

IR1

IR2

Raman

Mass

MS-NW-6162          
3-oxo-5beta-cholan-24-oic acid
C24H38O3            (Mass of molecular ion:    374)

   Source Temperature: 180 °C
   Sample Temperature: 150 °C
   Direct, 75 eV

      17.0       1.6
      18.0       4.8
      27.0      10.3
      28.0       4.5
      29.0      26.9
      30.0       1.1
      31.0       1.9
      39.0      11.8
      40.0       3.4
      41.0      68.3
      42.0       5.1
      43.0      17.9
      44.0       1.0
      45.0       4.5
      51.0       2.4
      52.0       1.7
      53.0      22.7
      54.0       6.5
      55.0     100.0
      56.0       6.6
      57.0       7.9
      59.0       9.1
      60.0       9.0
      65.0       8.4
      66.0       4.9
      67.0      63.2
      68.0      35.8
      69.0      31.7
      70.0       3.3
      71.0       5.0
      72.0       2.3
      73.0       3.3
      74.0       1.4
      77.0      21.0
      78.0       5.8
      79.0      52.4
      80.0      10.9
      81.0      83.1
      82.0      18.0
      83.0      16.8
      84.0       2.1
      85.0       7.7
      87.0       1.1
      91.0      35.0
      92.0       7.9
      93.0      53.6
      94.0      16.1
      95.0      61.6
      96.0      14.0
      97.0      11.5
      98.0       1.8
      99.0       2.7
     101.0       3.2
     102.0       1.0
     103.0       2.8
     104.0       2.6
     105.0      34.1
     106.0      14.1
     107.0      45.2
     108.0      29.9
     109.0      33.3
     110.0      23.3
     111.0       9.4
     112.0       2.4
     113.0       1.5
     115.0       3.4
     116.0       2.0
     117.0       7.9
     118.0       9.6
     119.0      23.7
     120.0      17.1
     121.0      31.5
     122.0      32.2
     123.0      25.4
     124.0      17.1
     125.0       6.1
     126.0       1.3
     127.0       3.7
     128.0       3.6
     129.0       4.0
     130.0       1.7
     131.0      12.1
     132.0       6.4
     133.0      18.0
     134.0      12.0
     135.0      18.9
     136.0       8.8
     137.0      10.0
     138.0       2.4
     139.0       1.1
     140.0       3.0
     141.0       3.1
     142.0       1.5
     143.0       5.5
     144.0       2.6
     145.0      13.7
     146.0       6.0
     147.0      17.2
     148.0       6.3
     149.0      11.7
     150.0       3.5
     151.0       3.3
     152.0       1.0
     153.0       1.2
     155.0       1.3
     157.0       6.0
     158.0       3.8
     159.0      20.5
     160.0      10.3
     161.0      35.5
     162.0      20.4
     163.0      17.0
     164.0       7.1
     165.0      12.9
     166.0       2.1
     167.0       1.0
     169.0       1.0
     171.0       5.1
     172.0       3.5
     173.0      12.3
     174.0      10.2
     175.0      17.4
     176.0      34.0
     177.0       8.9
     178.0       4.0
     179.0       6.7
     180.0       1.2
     181.0       1.5
     185.0       3.2
     186.0       2.0
     187.0       6.5
     188.0       4.8
     189.0      12.4
     190.0       5.5
     191.0       4.0
     192.0       1.7
     193.0       1.4
     194.0       1.3
     195.0       1.7
     196.0       1.6
     197.0       2.2
     199.0       7.8
     200.0       2.5
     201.0       4.2
     202.0       1.6
     203.0       7.2
     204.0       3.9
     205.0       1.7
     207.0       1.1
     211.0       1.8
     212.0       1.3
     213.0      29.4
     214.0       9.3
     215.0      11.5
     216.0       4.7
     217.0       9.6
     218.0       4.9
     219.0       2.9
     227.0       3.0
     228.0       7.2
     229.0       7.2
     230.0       4.9
     231.0      55.5
     232.0      22.2
     233.0       9.7
     234.0       2.6
     235.0       1.8
     241.0       1.3
     243.0       2.0
     244.0       7.1
     245.0       5.7
     246.0      45.6
     247.0      10.9
     248.0       9.3
     249.0       2.6
     250.0       1.5
     251.0       4.0
     252.0       1.3
     253.0       1.1
     255.0       8.1
     256.0       3.1
     257.0       2.7
     258.0       3.1
     259.0       1.5
     260.0       5.7
     261.0       2.3
     262.0       1.1
     263.0       2.0
     264.0       1.0
     267.0       1.0
     270.0       9.8
     271.0      37.4
     272.0      13.6
     273.0      30.6
     274.0       7.4
     275.0       1.9
     281.0       1.3
     283.0       1.4
     285.0       5.7
     286.0       4.9
     287.0       1.6
     289.0       1.3
     295.0       1.7
     297.0       2.1
     298.0       1.0
     299.0       3.5
     300.0       2.0
     301.0       3.2
     302.0       6.3
     303.0       5.0
     304.0      25.2
     305.0       6.0
     306.0       1.3
     313.0       1.9
     314.0       5.5
     315.0       8.3
     316.0       3.1
     317.0       5.0
     318.0       1.6
     319.0       1.0
     323.0       3.2
     324.0       1.0
     328.0      18.1
     329.0       4.9
     330.0       2.1
     338.0       5.1
     339.0       3.2
     340.0       1.1
     341.0      15.8
     342.0       4.8
     343.0       1.0
     355.0       1.2
     356.0      56.9
     357.0      16.4
     358.0       3.3
     359.0       6.6
     360.0       2.3
     374.0      50.9
     375.0      13.7
     376.0       2.7
     424.0       1.0

KBr disc